Chemical-state analysis of organic semiconductors using soft X-ray absorption spectroscopy combined with first-principles calculation.
Chemical-state analysis of organic semiconductors using soft X-ray absorption spectroscopy combined with first-principles calculation.
复制标题
使用软 X 射线吸收光谱结合第一原理计算对有机半导体进行化学态分析。
DOI：
10.1021/jp208939u
复制
发表时间：
2012
期刊：
影响因子：
--
通讯作者：
Y. Muramatsu
中科院分区：
文献类型：
--
作者：
Y. Natsume;T. Kohno;T. Minakata;T. Konishi;E. Gullikson;Y. Muramatsu
采用全电子产额软X射线吸收谱（TEY-XAS）和第一性原理计算研究了有机半导体的化学态。对有机半导体并五苯（C（22）H（14））和并五苯醌（C（22）H（12）O（2））进行了TEY-XAS，并将实验光谱与第一性原理平面波赝势方法计算的C和O原子1 s芯能级激发光谱进行了比较.两种材料的测量和计算的光谱之间的极好的协议。使用这种方法，我们检查了老化的并五苯的化学状态，并证实C-OH和C-O化学键都是通过暴露于空气中产生的。该结果意味着不仅氧气而且湿度也会导致并五苯氧化。
The chemical states of organic semiconductors were investigated by total-electron-yield soft X-ray absorption spectroscopy (TEY-XAS) and first-principles calculations. The organic semiconductors, pentacene (C(22)H(14)) and pentacenequinone (C(22)H(12)O(2)), were subjected to TEY-XAS and the experimental spectra obtained were compared with the 1s core-level excited spectra of C and O atoms, calculated by a first-principles planewave pseudopotential method. Excellent agreement between the measured and the calculated spectra were obtained for both materials. Using this methodology, we examined the chemical states of the aged pentacene, and confirmed that both C-OH and C═O chemical bonds are generated by exposure to air. This result implies that not only oxygen but also humidity causes pentacene oxidation.
影响因子：
29.4
作者：
Horowitz, G
通讯作者：
Horowitz, G